2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H10FN3O4S — CID 114840843

IUPAC2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-n2c(SCC(=O)O)n[nH]c2=O)ccc1F
InChIInChI=1S/C11H10FN3O4S/c1-19-8-4-6(2-3-7(8)12)15-10(18)13-14-11(15)20-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyBNVRFTNNYDRYEH-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.88
Rot. Bonds5

About 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114840843) has the molecular formula C11H10FN3O4S and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114840843
Molecular FormulaC11H10FN3O4S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Name2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-n2c(SCC(=O)O)n[nH]c2=O)ccc1F
InChIInChI=1S/C11H10FN3O4S/c1-19-8-4-6(2-3-7(8)12)15-10(18)13-14-11(15)20-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyBNVRFTNNYDRYEH-UHFFFAOYSA-N
XLogP0.88
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(4-fluoro-3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114840818
2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82858749
2-[[4-(3-bromo-4-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63334369
2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103416880
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896167
N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 90370484
2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79772080
2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114223154
2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405043
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62898801
2-[[4-(2,5-dibromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129885

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114840843) is 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(-n2c(SCC(=O)O)n[nH]c2=O)ccc1F.
What is the InChIKey of 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BNVRFTNNYDRYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S/c1-19-8-4-6(2-3-7(8)12)15-10(18)13-14-11(15)20-5-9(16)17/h2-4H,5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 299.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114840843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).